BioLiP

PDB

BioLiP

PDB CCD ID:

J9O

Number of entries in BioLiP:

Chemical formula:

C30 H31 Cl N4 O4

InChI:

InChI=1S/C30H31ClN4O4/c1-3-38-27-11-7-6-10-26(27)35-29(32-25-9-5-4-8-24(25)30(35)37)21(2)33-16-18-34(19-17-33)28(36)20-39-23-14-12-22(31)13-15-23/h4-15,21H,3,16-20H2,1-2H3/t21-/m0/s1

InChIKey:

BKQFRNYHFIQEKN-NRFANRHFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOc1ccccc1N2C(=O)c3ccccc3N=C2C(C)N4CCN(CC4)C(=O)COc5ccc(cc5)Cl
OpenEye OEToolkits 2.0.7	CCOc1ccccc1N2C(=O)c3ccccc3N=C2[C@H](C)N4CCN(CC4)C(=O)COc5ccc(cc5)Cl
CACTVS 3.385	CCOc1ccccc1N2C(=O)c3ccccc3N=C2[CH](C)N4CCN(CC4)C(=O)COc5ccc(Cl)cc5
CACTVS 3.385	CCOc1ccccc1N2C(=O)c3ccccc3N=C2[C@H](C)N4CCN(CC4)C(=O)COc5ccc(Cl)cc5

Name:

2-[(1S)-1-[4-[2-(4-chloranylphenoxy)ethanoyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one

ZINC:

ZINC000029043264

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).